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Showing structure for CHEM043863: potenziell: N-Nitrosometoprolol
154449 -OEChem-10101915203D 45 45 0 1 0 0 0 0 0999 V2000 -0.8636 -1.9599 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 -2.4904 -0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 1.6781 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 0.9107 2.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 0.9749 0.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 1.4780 1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 -0.1298 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -1.4634 0.1537 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0341 1.9768 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -1.8303 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 2.4769 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 3.1296 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 -1.6440 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.9994 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 -0.6545 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -1.8280 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -1.1377 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 -1.5057 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -0.8154 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 0.7953 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 3.0379 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 0.0356 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 -0.2595 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -1.4544 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 1.5163 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -2.8026 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -1.0678 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 3.2693 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 1.7037 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 2.9124 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 3.7333 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 3.8051 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 2.7647 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -0.8266 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 -1.3321 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 -2.5557 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -2.2480 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -0.9911 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -1.6579 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -0.4218 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 0.9814 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 0.9745 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 3.6682 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 3.2662 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 3.2568 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 36 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154449 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 91 30 10 4 14 24 78 28 84 58 53 22 64 29 90 106 99 32 25 101 87 61 43 20 70 121 15 68 93 50 65 107 52 80 51 83 96 2 86 103 71 57 63 109 85 92 89 44 13 42 7 104 74 72 39 40 12 73 54 105 77 114 120 95 5 59 55 41 8 100 118 26 36 38 94 21 119 75 31 67 117 35 56 37 49 16 33 23 9 98 62 66 46 113 115 48 81 45 60 69 102 116 88 111 27 6 34 47 18 17 82 3 108 79 112 76 19 11 97 110 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 0.28 13 0.08 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.28 21 0.28 3 -0.56 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.16 40 0.15 5 -0.36 6 -0.01 7 0.27 8 0.28 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 3 9 11 12 hydrophobe 6 13 14 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00025B5100000001 > <PUBCHEM_MMFF94_ENERGY> 57.4673 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.45 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18339073787890560773 10646746 165 18410575059484391774 10670039 82 18263374749482435004 11615756 256 18131073710028812162 11796584 16 11458688501104318146 12633257 1 18339357461953928144 12670546 56 18334005095374874010 13583140 156 17677894530700756592 13965767 371 17461717290300058799 14081887 123 18409164385675571652 14251764 38 18411698786111662120 14466204 15 18265041454528185298 14957384 54 18043233648813292808 15342168 16 17914904136762260713 15961568 22 18265898149800151828 17834072 32 18265609875425889997 20621476 13 16173402825972329732 21095088 737 18337935857849141149 21623110 236 18339364175004012529 21652331 79 18338514278358943710 21734292 116 18194679496061517760 21864079 5 18268145344849420720 23227448 37 18411698764298910445 23557571 272 18202569500822705023 23559900 14 18129944447748853742 3472631 163 18342458089276567901 574716 61 13829552315657866680 > <PUBCHEM_SHAPE_MULTIPOLES> 398.73 9.61 3.64 1.35 6.21 2.39 0.09 4.38 1.2 -0.79 -0.23 -0.83 0.13 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 796.762 > <PUBCHEM_SHAPE_VOLUME> 237.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043863: potenziell: N-Nitrosometoprolol
